2-[4-[2-(furan-2-ylmethylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(furan-2-ylmethylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-(2-furylmethylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-(2-furanylmethylthio)-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(furan-2-ylmethylsulfanyl)propanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-(2-furfurylthio)propanoylamino]phenyl]cinchoninic acid Formula: C24H20N2O4S MolecularWeight: 432.4916

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SCC4=CC=CO4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SCC4=CC=CO4

InChI

InChI=1S/C24H20N2O4S/c1-15(31-14-18-5-4-12-30-18)23(27)25-17-10-8-16(9-11-17)22-13-20(24(28)29)19-6-2-3-7-21(19)26-22/h2-13,15H,14H2,1H3,(H,25,27)(H,28,29)